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Ce2Pm(TlSe2)3

Alexandria ALEX

Alex-ID: agm043085339 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Pm(TlSe2)3
Alex-ID
agm043085339
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
376.94
ų
Cell a
10.1744
Å
Cell b
10.1744
Å
Cell c
9.2097
Å
α angle
72.28
°
β angle
72.28
°
γ angle
24.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Pm(TlSe2)3
Ce
2.00 · 16.7%
Pm
1.00 · 8.3%
Tl
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0011
eV/atom
Formation energy
-1.3368
eV/atom
Corrected total energy
-60.7023
eV
Raw total energy
-60.7023
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0185
eV
DOS at Fermi level
13.4737
Total magnetisation
2.0037
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

CeTlSe2 PmTlSe2

Computed at

2024-08-25 00:04:56.937433

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm043085339).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm043085339
data_agm043085339
_cell_length_a     10.17437
_cell_length_b     10.17437
_cell_length_c     9.20975
_cell_angle_alpha  72.28142
_cell_angle_beta   72.28142
_cell_angle_gamma  24.58666
_cell_volume       376.93537
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ce1 Ce 0.16621 0.16621 0.66804 1.00000
  Ce2 Ce 0.83379 0.83379 0.33196 1.00000
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Tl2 Tl 0.16597 0.16597 0.16719 1.00000
  Tl3 Tl 0.83403 0.83403 0.83281 1.00000
  Se1 Se 0.65685 0.65685 0.89590 1.00000
  Se2 Se 0.32429 0.32429 0.55995 1.00000
  Se3 Se 0.34315 0.34315 0.10410 1.00000
  Se4 Se 0.99154 0.99154 0.22613 1.00000
  Se5 Se 0.00846 0.00846 0.77387 1.00000
  Se6 Se 0.67571 0.67571 0.44005 1.00000
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